(3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C26H46F2O5Si — CID 173324930

IUPAC(3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC[SiH](C)OCCCC(F)(F)C(CCC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1)C(C)(C)C
InChIInChI=1S/C26H46F2O5Si/c1-25(2,3)22(26(27,28)13-9-15-31-34(4)5)11-8-10-18-19-16-23(29)32-21(19)17-20(18)33-24-12-6-7-14-30-24/h18-22,24,34H,6-17H2,1-5H3/t18-,19-,20-,21+,22?,24?/m1/s1
InChIKeySIOAEFBRCRTFOP-YFWTZOCMSA-N
MW504.73 g/mol
LogP6.10
Rot. Bonds12

About (3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 173324930) has the molecular formula C26H46F2O5Si and a molecular weight of 504.73 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID173324930
Molecular FormulaC26H46F2O5Si
Molecular Weight504.73 g/mol
Exact Mass504.31
IUPAC Name(3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC[SiH](C)OCCCC(F)(F)C(CCC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1)C(C)(C)C
InChIInChI=1S/C26H46F2O5Si/c1-25(2,3)22(26(27,28)13-9-15-31-34(4)5)11-8-10-18-19-16-23(29)32-21(19)17-20(18)33-24-12-6-7-14-30-24/h18-22,24,34H,6-17H2,1-5H3/t18-,19-,20-,21+,22?,24?/m1/s1
InChIKeySIOAEFBRCRTFOP-YFWTZOCMSA-N
XLogP6.10
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.73
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 173324930) is (3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is C[SiH](C)OCCCC(F)(F)C(CCC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1)C(C)(C)C.
What is the InChIKey of (3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is SIOAEFBRCRTFOP-YFWTZOCMSA-N. The full InChI is InChI=1S/C26H46F2O5Si/c1-25(2,3)22(26(27,28)13-9-15-31-34(4)5)11-8-10-18-19-16-23(29)32-21(19)17-20(18)33-24-12-6-7-14-30-24/h18-22,24,34H,6-17H2,1-5H3/t18-,19-,20-,21+,22?,24?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 504.73 g/mol, XLogP of 6.10, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 173324930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).